Information card for entry 1545511

Structure parameters

• Formula: C47 H62 N6 Ti
• Calculated formula: C47 H62 N6 Ti
• SMILES: [Ti]123(N(c4c(C(C)C)cccc4C(C)C)c4ccccc4N1C=CN2c1ccccc1N3c1c(cccc1C(C)C)C(C)C)(C#[N]C)C#[N]C.CCCCC
• Title of publication: Redox non-innocence permits catalytic nitrene carbonylation by (dadi)TiNAd (Ad = adamantyl)
• Authors of publication: Heins, Spencer P.; Wolczanski, Peter T.; Cundari, Thomas R.; MacMillan, Samantha N.
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 3410
• a: 10.2323 ± 0.0006 Å
• b: 13.2844 ± 0.0007 Å
• c: 16.9919 ± 0.0009 Å
• α: 100.164 ± 0.003°
• β: 104.521 ± 0.002°
• γ: 95.151 ± 0.002°
• Cell volume: 2179 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No